4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide

C22H27N3O4S2 — CID 59744417

IUPAC4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide
SMILESCC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C22H27N3O4S2/c1-22(2,3)20-14-19-18(8-11-23-21(19)24-20)15-4-6-17(7-5-15)31(28,29)25-16-9-12-30(26,27)13-10-16/h4-8,11,14,16,25H,9-10,12-13H2,1-3H3,(H,23,24)
InChIKeyRDTKDSIRKDXUTE-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.38
Rot. Bonds4

About 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide

4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide (PubChem CID 59744417) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide
PubChem CID59744417
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide
SMILESCC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C22H27N3O4S2/c1-22(2,3)20-14-19-18(8-11-23-21(19)24-20)15-4-6-17(7-5-15)31(28,29)25-16-9-12-30(26,27)13-10-16/h4-8,11,14,16,25H,9-10,12-13H2,1-3H3,(H,23,24)
InChIKeyRDTKDSIRKDXUTE-UHFFFAOYSA-N
XLogP3.38
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide?
The IUPAC name of 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide (CID 59744417) is 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide is CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1.
What is the InChIKey of 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide?
The InChIKey is RDTKDSIRKDXUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-22(2,3)20-14-19-18(8-11-23-21(19)24-20)15-4-6-17(7-5-15)31(28,29)25-16-9-12-30(26,27)13-10-16/h4-8,11,14,16,25H,9-10,12-13H2,1-3H3,(H,23,24).
What are the key properties of 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide?
4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide has a molecular weight of 461.61 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide is sourced from PubChem (CID 59744417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).